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Comparative study of univariate and multivariate strategy for short-term forecasting of heat demand density:exploring single and hybrid deep learning models

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energy and AI 2024年第2期16卷 53-68页

作者： Sajad Salehi Miroslava Kavgic Hossein Bonakdari luc Begnoche Civil engineering Department University of Ottawa161 Louis PasteurOttawaON K1N 6N5Canada Advisors Inc 525-38 Place du CommerceMontrealQC H3E 1TBCanada

Accurate short-term forecasting of heating energy demand is needed for achieving optimal building energy management,cost savings,environmental sustainability,and responsible energy ***,short-term heating energy prediction contributes to zero-energy building performance in cold *** the critical importance of short-term forecasting in heating energy management,this study evaluated six prevalent deep-learning algorithms to predict energy load,including single and hybrid *** overall best-performing predictors were hybrid models using Convolutional Neural Networks,regardless of whether they were multivariate or ***,while the multivariate models performed better in the first hour,the univariate models often were more accurate in the final 24 ***,the best-performing predictor of the first timestep was a multivariate hybrid Convolutional Neural Network–Recurrent Neural Network model with a coefficient of determination(R^(2))of 0.98 and the lowest mean absolute ***,the best-performing predictor of the final timestep was the univariate hybrid model Convolutional Neural Network–Long Short-Term Memory with an R^(2)of ***,the prediction accuracy of the best-performing multivariate hybrid models reduced faster per hour compared to the univariate *** findings suggest that multivariate models may be better suited for early timestep predictions,while univariate models may be better suited for later time ***,combining the models can enhance accuracy at various timesteps for achieving high fidelity in forecasting and offering a comprehensive tool for energy management.

关键词： Short-term heat demand forecasting Multiple-step output strategy Deep learning Cold climates Commercial buildings

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editorial for Special Issue on Multi-modal Representation Learning

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Machine Intelligence Research 2024年第4期21卷 615-616页

作者： Deng-Ping Fan Nick Barnes Ming-Ming Cheng luc Van Gool Nankai University China&ETH ZürichSwitzerland Australian National University Australia Nankai University China eTH Zürich Switzerland

The past decade has witnessed the impressive and steady development of single-modal AI technologies in several fields,thanks to the emergence of deep *** studied,however,is multi-modal AI-commonly considered the next generation of AI-which utilizes complementary context concealed in different-modality inputs to improve *** naturally learn to form a global concept from multiple modalities(i.e.,sight,hearing,touch,smell,and taste),even when some are incomplete or ***,in addition to the two popular modalities(vision and language),other types of data such as depth,infrared information,and events are also important for multi-modal learning in real-world scenes.

关键词： modal utilize incomplete

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The shear strength of the interface between artificial rock and printed concrete at super-early ages

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Frontiers of Structural and Civil engineering 2024年第1期18卷 51-65页

作者： Yong Yuan Xiaoyun Wang Jiao-Long Zhang Yaxin Tao Kim Van Tittelboom luc Taerwe Geert De Schutter College of Civil engineering Tongji UniversityShanghai 200092China State Key Laboratory of Disaster Reduction in Civil engineering Tongji UniversityShanghai 200092China Belgium-China Joint Laboratory for Industrialized Construction Tongji UniversityShanghai 200092China Magnel-Vandepitte Laboratory for Structural engineering and Building Materials Ghent UniversityGhent 9052Belgium

3D concrete printing has the potential to replace shotcrete for construction of linings of tunnels in hard *** shear strength of the interface between rock and printed concrete is vital,especially at super-early ***,traditional methods for testing the shear strength of the interface,e.g.,the direct shear test,are time-consuming and result in a high variability for fast-hardening printed *** this paper,a new fast bond shear test is *** test can be completed in 1 min,with another 2 min for preparing the next *** influence of the matrix composition,the age of the printed matrices,and the interface roughness of the artificial rock substrate on the shear strength of the interface was experimentally *** tests were conducted at the age of the matrices at the 1st,the 4th,the 8th,the 16th,the 32nd,and the 64th min after its final setting.A dimensionless formula was established to calculate the shear strength,accounting for the age of the printed matrices,the interface roughness,and the shear failure *** was validated by comparing the calculated results and the experimental results of one group of samples.

关键词： rock tunnel printed concrete interface fast bond shear test shear strength

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Plant cell wall-mediated disease resistance:Current understanding and future perspectives

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Molecular Plant 2024年第5期17卷 699-724页

作者： Antonio Molina lucıa Jorda Miguel Angel Torres Marina Martın-Dacal Diego Jose Berlanga Patricia Fernandez-Calvo elena Gomez-Rubio Sonsoles Martın-Santamarıa Centro de Biotecnología y Genómica de Plantas Universidad Politécnica de Madrid(UPM)-Instituto Nacional de Investigación y Tecnología Agraria y Alimentaria(INIA/CSIC)Campus de Montegancedo UPMPozuelo de Alarcon(Madrid)Spain Departamento de Biotecnologıa-Biología Vegetal Escuela Técnica Superior de Ingenierıa AgronomicaAlimentarıa y de BiosistemasUPMMadridSpain Centro de Investigaciones Biologicas Margarita Salas Consejo Superior de Investigaciones Científicas(CSIC)Ramiro de Maeztu 928040 MadridSpain Misión Biológica de Galicia Consejo Superior de Investigaciones Científicas(CSIC)Campus de Montegancedo UPMPozuelo de Alarcón(Madrid)Spain

Beyond their function as structural barriers,plant cell walls are essential elements for the adaptation of plants to environmental *** walls are dynamic structures whose composition and integrity can be altered in response to environmental challenges and developmental *** wall changes are perceived by plant sensors/receptors to trigger adaptative responses during development and upon stress *** cell wall damage caused by pathogen infection,wounding,or other stresses leads to the release of wall molecules,such as carbohydrates(glycans),that function as damage-associated molecular patterns(DAMPs).DAMPs are perceived by the extracellular ectodomains(eCDs)of pattern recognition receptors(PRRs)to activate pattern-triggered immunity(PTI)and disease ***,glycans released from the walls and extracellular layers of microorganisms interacting with plants are recognized as microbe-associated molecular patterns(MAMPs)by specific eCD-PRRs triggering PTI *** number of oligosaccharides DAMPs/MAMPs identified that are perceived by plants has increased in recent ***,the structural mechanisms underlying glycan recognition by plant PRRs remain ***,this knowledge is mainly focused on receptors of the LysM-PRR family,which are involved in the perception of various molecules,such as chitooligosaccharides from fungi and lipo-chitooligosaccharides(i.e.,Nod/MYC factors from bacteria and mycorrhiza,respectively)that trigger differential physiological ***,additional families of plant PRRs have recently been implicated in oligosaccharide/polysaccharide *** include receptor kinases(RKs)with leucine-rich repeat and Malectin domains in their eCDs(LRR-MAL RKs),Catharanthus roseus ReCePTOR-LIKe KINASe 1-LIKe group(CrRLK1L)with Malectin-like domains in their eCDs,as well as wall-associated kinases,lectin-RKs,and *** characterization of structural basis of glycans recogniti

关键词： Arabidopsis thaliana cell wall damage-associated molecular patterns DAMPs disease resistance glycans oligosaccharides pattern-triggered immunity PTl pattern recognition receptor PRRs

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New Insights in the Biodegradability and the ecotoxicological effects of Solar Products Containing Mineral and Chemical UV-Filters on Marine Zoo- and Phytoplanktons: An in silico and in vitro Study

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Journal of Cosmetics, Dermatological Sciences and Applications 2024年第1期14卷 98-111页

作者： Jean-Claude Hubaud Karim Mekideche Jean-eric Branka luc Lefeuvre HeLIOSCIeNCe Cité de la cosmétique 2 rue Odette Jasse Marseille France ePHYSCIeNCe 498ter route de Saint Joseph de Porterie Nantes France Laboratoires Dermatologiques d’Uriage Neuilly-sur-Seine France

Background: Cosmetic formulations, and particularly solar products which contain mineral and chemical UV-filters, are often suspected of causing harmful effects on marine fauna and flora. After the publication of our work in 2019 concerning the ecotoxicological effects of such formulations on corals (Seriatopora hystrix), we here provide some new information about the biodegradability and the ecotoxicological effects of these products on marine zoo- and phytoplankton. Therefore, we choose to realize in silico and in vitro studies of the biodegradability of several solar products but also to evaluate the ecotoxicological effects of these products on one phytoplankton, i.e. Phaeodactylum tricornutum, and one zooplankton, i.e. Acartia tonsa, of a great importance for sea species survival (notably as sources of food). Materials and methods: Two different approaches were used to study the biodegradability of the tested products: One in silico method and an in vitro one. 2 solar products were involved in the in silico study which consisted in the determination of the degradation factor (DF) of each ingredient of the tested formulas in order to finally obtain their estimated biodegradability percentage. Already available data concerning each ingredient coupled to a computer model developed with one of our partners were used to achieve this study. The in vitro study involved 8 formulas containing UV-filters and was led by following the OeCD 301 F guidelines. ecotoxicological studies of 7 of the formulas containing UV-filters were for their part realized by following the ISO 10253 guidelines for the experiments led with Phaeodactylum tricornutum, and the ISO 14669 guidelines for the experiments led with Acartia tonsa. In these studies, the effect of each tested product on crustaceans’ mortality and algal growth inhibition was assessed. Results: The in silico study predicted that formulas containing chemical UV-filters display a high biodegradability (superior to the threshol

关键词： UV-Filters Chemical UV-Filter Biodegradability ecotoxicology in silico in vitro Zooplankton Phytoplankton Phaeodactylum tricornutum Acartia tonsa

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engineering hyaluronic acid-based nanoassemblies for monoclonal antibody delivery-design,characterization,and biological insights

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Nano Research 2024年第10期17卷 9111-9125页

作者： Ana M.López-estévez Y.Zhang María Medel Iker Arriaga lucía Sanjurjo Cristian Huck-Iriart Nicola G.A.Abrescia María J.Vicent Defang Ouyang Dolores Torres María José Alonso Center for Research in Molecular Medicine and Chronic Diseases(CiMUS) University of Santiago de CompostelaSantiago de Compostela 15782Spain Department of Pharmacology Pharmacy and Pharmaceutical TechnologySchool of PharmacyUniversity of Santiago de CompostelaSantiago de Compostela 15782Spain Health Research Institute of Santiago de Compostela(IDIS) Santiago de Compostela 15782Spain State Key Laboratory of Quality Research in Chinese Medicine Institute of Chinese Medical Sciences(ICMS)University of MacaoMacao 999078China Polymer Therapeutics Laboratory and CIBeRONC Prince Felipe Research Centre Valencia E-46012Spain Structure and Cell Biology of Viruses Lab CIC bioGUNEBasque Research and Technology Alliance(BRTA)Derio 48160Spain ALBA Synchrotron Light Source Experiments DivisionCerdanyola del VallèsBarcelona 08290Spain IKeRBASQUe Basque Foundation for ScienceBilbao 48009Spain

The current spotlight of cancer therapeutics is shifting towards personalized medicine with the widespread use of monoclonal antibodies(mAbs).Despite their increasing potential,mAbs have an intrinsic limitation related to their inability to cross cell membranes and reach intracellular *** offers promising solutions to overcome this limitation,however,formulation challenges *** challenges are the limited loading capacity(often insufficient to achieve clinical dosing),the complex formulation methods,and the insufficient characterization of mAb-loaded ***,we present a new nanocarrier consisting of hyaluronic acid-based nanoassemblies(HANAs)specifically designed to entrap mAbs with a high efficiency and an outstanding loading capacity(50%,w/w).HANAs composed by an mAb,modified HA and phosphatidylcholine(PC)resulted in sizes of~100 nm and neutral surface *** modeling identified the principal factors governing the high affinity of mAbs with the amphiphilic HA and *** composition and structural configuration were analyzed using the orthogonal techniques cryogenic transmission electron microscopy(cryo-TeM),asymmetrical flow field-flow fractionation(AF4),and small-angle X-ray scattering(SAXS).These techniques provided evidence of the formation of core-shell nanostructures comprising an aqueous core surrounded by a bilayer consisting of phospholipids and amphiphilic *** vitro experiments in cancer cell lines and macrophages confirmed HANAs’low toxicity and ability to transport mAbs to the intracellular *** reproducibility of this assembling process at industrial-scale batch sizes and the long-term stability was *** conclusion,these results underscore the suitability of HANAs technology to load and deliver biologicals,which holds promise for future clinical translation.

关键词： monoclonal antibody nanoparticles hyaluronic acid characterization particle size computational modeling

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Insight of Natural Compounds Halimane Diterpenoids against Mycobacterium tuberculosis: Virtual Screening, DFT, Drug-Likeness, and Molecular Dynamics Approach

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Computational Molecular Bioscience 2024年第2期14卷 35-58页

作者： Laurent Gael eyia Andiga Boris Davy Bekono Désiré Mama Bikele Pie Pascal Onguéné Amoa luc Calvin Owono Owono luc Léonard Mbaze Meva’a Department of Chemistry Faculty of Science University of Douala Douala Cameroon Department of Physics Ecole Normale Suprieure University of Yaound 1 Yaound Cameroon Center for Drug Discovery Faculty of Science University of Buea Buea Cameroon Department of Chemistry University of Yaound I Institute of Wood Technology Mbalmayo Cameroon CePAMOQ Faculty of Science University of Douala Douala Cameroon

In the purpose to design novel antituberculosis (anti-TB) drugs agents against Mycobacterium tuberculosis (Mtb), we have built a molecular library around 42 Halimane Diterpenoids isolated from natural sources. Two Mtb enzymes drug targets (Mtb Mycothiol S-transferase and Mtb Homoserine transacetylase) have been adopted. The pharmacological potential was investigated through molecular docking, molecular dynamics simulation, density functional theory (gas phase and water) and ADMeT analysis. Our results indicate that (2R,5R,6S)-1,2,3,4,5,6,7,8-octahydro-5-((e)-5-hydroxy-3-methylpent-3-enyl)-1,1,5,6-tetramethylnaphtha-lene-2-ol (compound 20) has displays higher docking score with each of the selected drug targets. In addition, this molecule exhibits a satisfactory drug potential activity and a good chemical reactivity. Its improved kinetic stability in the Mtb Mycothiol S-transferase enzyme reflects its suitability as a novel inhibitor of Mtb growth. This molecule has displayed a good absorption potential. Our results also show that its passive passage of the intestinal permeability barrier is more effective than that of first-line treatments (ethambutol, isoniazid). In the same way, this anti-TB druglikeness has shown to be able to cross the blood brain barrier.

关键词： Antituberculosis Druglikeness Density Functional Theory Halimane Diterpenoids Molecular Docking Molecular Dynamics Simulation

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Developing molecular-level models for organic field-effect transistors

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National Science Review 2021年第4期8卷 167-180页

作者： Haoyuan Li Jean-luc Brédas School of Chemistry and Biochemistry and Center for Organic Photonics and Electronics Georgia Institute of Technology Department of Chemistry and Biochemistry University of Arizona

Organic field-effect transistors(OFeTs) are not only functional devices but also represent an important tool for measuring the charge-transport properties of organic semiconductors(OSs). Thus, efforts to understand the performance and characteristics of OFeT devices are not only useful in helping achieve higher device efficiencies but also critical to ensuring accuracy in the evaluations of OS charge *** studies rely on OFeT device models, which connect the measured current characteristics to the properties of the OSs. Developing such OFeT models requires good knowledge of the charge-transport processes in OSs. In device active layers, the OS thin films are either amorphous(e.g. in organic light-emitting diodes and organic solar cells) or crystalline(e.g. those optimized for charge transport in OFeTs). When the electronic couplings between adjacent OS molecules or polymer chain segments are weak, the charge-transport mechanism is dominated by hopping processes, which is the context in which we frame the discussion in this Review. Factors such as disorder, mobility anisotropy, traps, grain boundaries or film morphology all impact charge transport. To take these features fully into account in an OFeT device model requires considering a nano-scale, molecular-level resolution. Here, we discuss the recent development of such molecular-resolution OFeT models based on a kinetic Monte Carlo approach relevant to the hopping regime. We also briefly describe the applicability of these models to high-mobility OFeTs,where we underline the need to extend them to incorporate aspects related to charge delocalization.

关键词： organic semiconductors charge transport kinetic Monte Carlo simulations mobility measurements gradual channel approximation

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Biobased polyurethanes for biomedical applications

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Bioactive Materials 2021年第4期6卷 1083-1106页

作者： Sophie Wendels luc Av´erous BioTeam/ICPeeS-eCPM UMR CNRS 7515Universit´e de Strasbourg25 Rue Becquerel67087Strasbourg Cedex 2France

Polyurethanes(PUs)are a major family of polymers displaying a wide spectrum of physico-chemical,mechanical and structural properties for a large range of *** have shown suitable for biomedical applications and are used in this domain since *** current variety of biomass available has extended the diversity of starting materials for the elaboration of new biobased macromolecular architectures,allowing the development of biobased PUs with advanced properties such as controlled biotic and abiotic *** this frame,new tunable biomedical devices have been successfully *** structures with precise tissue biomimicking can be obtained and are adequate for adhesion,proliferation and differentiation of many cell’s ***,new smart shape-memory PUs with adjustable shape-recovery properties have demonstrated promising results for biomedical applications such as wound *** fossil-based starting materials substitution for biomedical implants is slowly improving,nonetheless better renewable contents need to be achieved for most PUs to obtain biobased *** a presentation of some PU generalities and an understanding of a biomaterial structure-biocompatibility relationship,recent developments of biobased PUs for non-implantable devices as well as short-and long-term implants are described in detail in this review and compared to more conventional PU structures.

关键词： Polyurethanes Biobased Biomedical Bioactive Tissue engineering Biocompatibility Scaffold

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Drug repurposing screen identifies vidofludimus calcium and pyrazofurin as novel chemical entities for the development of hepatitis e interventions

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Virologica Sinica 2024年第1期39卷 123-133页

作者： Hongbo Guo Dan Liu Kuan Liu Yao Hou Chunyang Li Qiudi Li Xiaohui Ding Monique M.A.Verstegen Jikai Zhang Lingli Wang Yibo Ding Renxian Tang Xiucheng Pan Kuiyang Zheng luc J.Wvan der Laan Qiuwei Pan Wenshi Wang Department of Pathogen Biology and Immunology Jiangsu Key Laboratory of Immunity and MetabolismJiangsu International Laboratory of Immunity and MetabolismXuzhou Medical UniversityXuzhou221004China Department of Gastroenterology and Hepatology Erasmus MC-University Medical CenterRotterdamNL-3015 CNthe Netherlands Department of Surgery Erasmus MC Transplant InstituteUniversity Medical CenterRotterdam3015CENL-3015 CNthe Netherlands Department of Infectious Diseases The Affiliated Hospital of Xuzhou Medical UniversityXuzhou221002China

Hepatitis e virus(HeV)infection can cause severe complications and high mortality,particularly in pregnant women,organ transplant recipients,individuals with pre-existing liver disease and immunosuppressed ***,there are still unmet needs for treating chronic HeV ***,we screened a best-in-class drug repurposing library consisting of 262 drugs/*** screening,we identified vidofludimus calcium and pyrazofurin as novel anti-HeV *** calcium is the next-generation dihydroorotate dehydrogenase(DHODH)inhibitor in the phase 3 pipeline to treat autoimmune diseases or SARS-CoV-2 *** selectively targets uridine monophosphate synthetase(UMPS).Their anti-HeV effects were further investigated in a range of cell culture models and human liver organoids models with wild type HeV strains and ribavirin treatment failure-associated HeV ***,both drugs exhibited a sizeable therapeutic window against *** instance,the IC50 value of vidofludimus calcium is 4.6–7.6-fold lower than the current therapeutic doses in ***,their anti-HeV mode of action depends on the blockage of pyrimidine ***,two drugs robustly inhibited ribavirin treatment failure-associated HeV mutants(Y1320H,G1634R).Their combination with IFN-αresulted in synergistic antiviral *** conclusion,we identified vidofludimus calcium and pyrazofurin as potent candidates for the treatment of HeV *** on their antiviral potency,and also the favorable safety profile identified in clinical studies,our study supports the initiation of clinical studies to repurpose these drugs for treating chronic hepatitis e.

关键词： Hepatitis evirus(HeV) Drug repurposing Vidofludimus calcium Pyrazofurin Pyrimidine biosynthesis

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